173 lines
4.6 KiB
C++
173 lines
4.6 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef PAIR_CLASS
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// clang-format off
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PairStyle(table,PairTable);
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// clang-format on
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#else
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#ifndef LMP_PAIR_TABLE_H
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#define LMP_PAIR_TABLE_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairTable : public Pair {
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public:
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PairTable(class LAMMPS *);
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~PairTable() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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double init_one(int, int) override;
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void write_restart(FILE *) override;
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void read_restart(FILE *) override;
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void write_restart_settings(FILE *) override;
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void read_restart_settings(FILE *) override;
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double single(int, int, int, int, double, double, double, double &) override;
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void *extract(const char *, int &) override;
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enum { LOOKUP, LINEAR, SPLINE, BITMAP };
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protected:
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int tabstyle, tablength;
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struct Table {
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int ninput, rflag, fpflag, match, ntablebits;
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int nshiftbits, nmask;
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double rlo, rhi, fplo, fphi, cut;
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double *rfile, *efile, *ffile;
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double *e2file, *f2file;
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double innersq, delta, invdelta, deltasq6;
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double *rsq, *drsq, *e, *de, *f, *df, *e2, *f2;
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};
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int ntables;
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Table *tables;
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int **tabindex;
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virtual void allocate();
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void read_table(Table *, char *, char *);
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void param_extract(Table *, char *);
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void bcast_table(Table *);
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void spline_table(Table *);
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virtual void compute_table(Table *);
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void null_table(Table *);
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void free_table(Table *);
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static void spline(double *, double *, int, double, double, double *);
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static double splint(double *, double *, double *, int, double);
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Pair distance < table inner cutoff: ijtype %d %d dist %g
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UNDOCUMENTED
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E: Pair distance > table outer cutoff: ijtype %d %d dist %g
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UNDOCUMENTED
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Unknown table style in pair_style command
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Style of table is invalid for use with pair_style table command.
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E: Illegal number of pair table entries
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There must be at least 2 table entries.
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E: Invalid pair table length
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Length of read-in pair table is invalid
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E: Invalid pair table cutoff
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Cutoffs in pair_coeff command are not valid with read-in pair table.
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E: Bitmapped table in file does not match requested table
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Setting for bitmapped table in pair_coeff command must match table
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in file exactly.
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E: All pair coeffs are not set
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All pair coefficients must be set in the data file or by the
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pair_coeff command before running a simulation.
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E: Cannot open file %s
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The specified file cannot be opened. Check that the path and name are
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correct. If the file is a compressed file, also check that the gzip
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executable can be found and run.
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E: Did not find keyword in table file
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Keyword used in pair_coeff command was not found in table file.
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E: Bitmapped table is incorrect length in table file
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Number of table entries is not a correct power of 2.
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E: Premature end of file in pair table
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UNDOCUMENTED
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W: %d of %d force values in table are inconsistent with -dE/dr.\n Should only be flagged at inflection points
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UNDOCUMENTED
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W: %d of %d distance values in table with relative error\n over %g to re-computed values
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UNDOCUMENTED
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W: %d of %d lines in table were incomplete\n or could not be parsed completely
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UNDOCUMENTED
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E: Invalid keyword in pair table parameters
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Keyword used in list of table parameters is not recognized.
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E: Pair table parameters did not set N
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List of pair table parameters must include N setting.
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E: Pair distance < table inner cutoff
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Two atoms are closer together than the pairwise table allows.
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E: Pair distance > table outer cutoff
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Two atoms are further apart than the pairwise table allows.
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E: Pair table cutoffs must all be equal to use with KSpace
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When using pair style table with a long-range KSpace solver, the
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cutoffs for all atom type pairs must all be the same, since the
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long-range solver starts at that cutoff.
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*/
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